(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C28H24ClN3O3S — CID 126140922

About (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126140922) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126140922
• Molecular Formula: C28H24ClN3O3S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.12
• IUPAC Name: (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(OCCn2cc(/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=S)N3C)c3ccccc32)cc1
• InChI: InChI=1S/C28H24ClN3O3S/c1-30-26(27(33)32(28(30)36)21-9-7-20(29)8-10-21)17-19-18-31(25-6-4-3-5-24(19)25)15-16-35-23-13-11-22(34-2)12-14-23/h3-14,17-18H,15-16H2,1-2H3/b26-17-
• InChIKey: SODSKYUUXBQUGW-ONUIUJJFSA-N
• XLogP: 5.99
• TPSA: 46.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126140922) is (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is COc1ccc(OCCn2cc(/C=C3/C(=O)N(c4ccc(Cl)cc4)C(=S)N3C)c3ccccc32)cc1.

What is the InChIKey of (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is SODSKYUUXBQUGW-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-30-26(27(33)32(28(30)36)21-9-7-20(29)8-10-21)17-19-18-31(25-6-4-3-5-24(19)25)15-16-35-23-13-11-22(34-2)12-14-23/h3-14,17-18H,15-16H2,1-2H3/b26-17-.

What are the key properties of (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 518.04 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126140922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).